key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL2104515::en1_A5:S;A7:S;A10:R | CHEMBL2104515 | 1 | 1 | 15,267 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -6.6061 1.4728 1.4641 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1307 1.0383 1.5927 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4567 0.7643 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9382 0.3080 -0.4835 O ... |
CHEMBL2104574::en4_A5:S;A9:R;A32:R | CHEMBL2104574 | 4 | 7 | 15,268 | [
"\n RDKit 3D\n\n 82 82 0 0 0 0 0 0 0 0999 V2000\n -4.2692 -6.3952 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5883 -5.4173 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8377 -3.8720 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0484 -2.7209 0.0613 C ... |
CHEMBL2104404::en3_A4:S;A8:S;A26:R;A34:R;A40:R;A48:R;A66:R;A74:R | CHEMBL2104404 | 3 | 5 | 15,275 | [
"\n RDKit 3D\n\n170174 0 0 0 0 0 0 0 0999 V2000\n 6.3904 -4.5478 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2920 -4.3007 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0618 -5.1141 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1652 -3.9315 1.2793 C ... |
CHEMBL2104604::en0_A6:S;A8:S;A10:S | CHEMBL2104604 | 0 | 1 | 15,280 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -4.4253 0.8321 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8862 -0.0727 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1882 -1.3444 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3089 0.3837 0.6557 C ... |
CHEMBL2104617::en2_A5:R;A13:S | CHEMBL2104617 | 2 | 3 | 15,281 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n -5.7226 -2.7548 -0.0537 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0916 -2.1793 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1602 -2.1748 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8429 -1.5891 0.9932 C ... |
CHEMBL2104604::en1_A6:R;A8:S;A10:S | CHEMBL2104604 | 1 | 1 | 15,284 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n 3.5718 -1.6108 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8218 -0.5450 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7464 0.8636 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1241 -0.0630 0.1643 C ... |
CHEMBL2104604::en3_A6:R;A8:R;A10:S | CHEMBL2104604 | 3 | 1 | 15,285 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -4.5215 -0.9519 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7386 0.1141 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6605 1.1586 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3886 -0.0633 -0.0135 C ... |
CHEMBL2104568::en2_A3:R;A6:S;A7:S;A21:R;A23:R;A26:S | CHEMBL2104568 | 2 | 2 | 15,286 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 5.2951 2.8829 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7338 1.7484 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9787 2.3541 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2035 0.4798 -0.0697 C ... |
CHEMBL2104604::en2_A6:S;A8:R;A10:S | CHEMBL2104604 | 2 | 1 | 15,288 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n 4.2979 0.9765 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5651 0.2522 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3582 -0.6311 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3487 -0.0860 0.1247 C ... |
CHEMBL2104416::en0_A1:R;A3:S;A5:S;A8:R;A9:R;A12:R;A14:R;A17:R;A26:R;A29:S;A30:S;A33:R;A35:S;A38:S;A41:R;A44:R | CHEMBL2104416 | 0 | 3 | 15,289 | [
"\n RDKit 3D\n\n114121 0 0 0 0 0 0 0 0999 V2000\n 1.6322 -0.4466 -3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0502 -0.1338 -1.8195 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5555 0.3695 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1434 0.1341 -0.2288 C ... |
CHEMBL2104612::en0_A1:R;A2:S;A4:S;A8:S | CHEMBL2104612 | 0 | 1 | 15,292 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -0.1417 1.6505 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3439 0.3931 0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5123 -0.6223 0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4045 -1.5582 -0.7747 O ... |
CHEMBL2104604::en4_A6:S;A8:S;A10:R | CHEMBL2104604 | 4 | 1 | 15,293 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -3.7842 0.5334 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9670 0.8068 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9354 1.5210 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0125 -0.1292 -0.3484 C ... |
CHEMBL2104380::en0_A15:R;A26:R;A36:R;A44:S;A46:R | CHEMBL2104380 | 0 | 15 | 15,294 | [
"\n RDKit 3D\n\n106110 0 0 0 0 0 0 0 0999 V2000\n 3.5275 -0.6748 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6089 -1.2937 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0120 -1.7931 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8266 -1.9459 2.1201 C ... |
CHEMBL2104612::en1_A1:S;A2:S;A4:S;A8:S | CHEMBL2104612 | 1 | 1 | 15,309 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -0.6972 -1.4971 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7076 -0.3272 0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5380 0.3696 -0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9204 -0.6775 -1.5028 O ... |
CHEMBL2104612::en2_A1:R;A2:R;A4:S;A8:S | CHEMBL2104612 | 2 | 2 | 15,310 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 1.0733 -0.2395 2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6044 0.1353 1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5851 -0.4934 0.5880 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2157 -0.9136 1.7278 O ... |
CHEMBL2104617::en0_A5:R;A13:R | CHEMBL2104617 | 0 | 2 | 15,312 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n -2.7324 -4.1976 -0.3978 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9180 -2.8347 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1045 -2.3115 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4377 -1.0987 1.0063 C ... |
CHEMBL2104590::en0_A4:R;A5:R;A9:S;A24:R | CHEMBL2104590 | 0 | 2 | 15,314 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.9584 -0.0623 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7254 0.8040 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6034 2.2088 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8339 1.5737 -0.1979 S ... |
CHEMBL2104612::en3_A1:R;A2:S;A4:R;A8:S | CHEMBL2104612 | 3 | 2 | 15,316 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -1.8676 -1.3180 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7328 -0.5993 -0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4440 -1.1245 0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0058 -1.8602 1.3519 O ... |
CHEMBL2104617::en1_A5:S;A13:R | CHEMBL2104617 | 1 | 2 | 15,318 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n -6.0758 -1.2543 -1.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3419 -1.1726 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3126 -1.1595 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9113 -0.9651 -1.1359 C ... |
CHEMBL2104612::en4_A1:S;A2:S;A4:R;A8:S | CHEMBL2104612 | 4 | 2 | 15,320 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -0.0853 -0.9645 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3295 -0.1109 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4157 0.0026 0.4249 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3157 -0.9310 1.2991 O ... |
CHEMBL2104590::en1_A4:S;A5:R;A9:S;A24:R | CHEMBL2104590 | 1 | 2 | 15,322 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.2089 1.8036 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1757 0.4805 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6908 -0.6583 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4243 0.9426 1.7988 S ... |
CHEMBL2104590::en4_A4:R;A5:R;A9:R;A24:R | CHEMBL2104590 | 4 | 2 | 15,324 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.7432 2.2081 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5936 0.8658 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4202 1.5608 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4695 -0.2317 -1.2677 S ... |
CHEMBL2104586::en4_A6:S;A8:S;A16:S;A18:R;A22:S;A24:S;A27:R | CHEMBL2104586 | 4 | 2 | 15,326 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.9825 0.7361 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5642 0.2975 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8361 1.6418 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3689 -0.8980 1.0021 C ... |
CHEMBL2104634::en0_A11:S | CHEMBL2104634 | 0 | 2 | 15,328 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -1.8062 1.1793 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5775 0.4009 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9128 0.7814 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6111 0.1851 0.0022 C ... |
CHEMBL2104590::en3_A4:S;A5:S;A9:S;A24:R | CHEMBL2104590 | 3 | 2 | 15,330 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.1851 0.0848 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2012 -0.4357 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5113 -0.8657 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7397 -1.4749 0.0012 S ... |
CHEMBL2104639::en0_A7:S | CHEMBL2104639 | 0 | 1 | 15,332 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 4.4618 -1.8308 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1545 -0.6176 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0921 0.6290 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4823 1.7316 0.7180 C ... |
CHEMBL2104632::en1_A9:S;A12:R | CHEMBL2104632 | 1 | 1 | 15,333 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 5.8516 -0.7638 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5570 -1.0277 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7297 -0.3768 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1471 0.0081 -1.6382 O ... |
CHEMBL2104632::en3_A9:S;A12:S | CHEMBL2104632 | 3 | 1 | 15,334 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -5.7746 1.6075 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2676 1.3119 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7094 0.3033 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2709 -0.7438 0.3750 O ... |
CHEMBL2104639::en1_A7:R | CHEMBL2104639 | 1 | 2 | 15,335 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 4.2881 -0.6050 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8953 0.2633 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3979 1.7657 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8340 2.4345 1.0090 C ... |
CHEMBL2104640::en1_A1:R;A7:S;A9:R | CHEMBL2104640 | 1 | 2 | 15,337 | [
"\n RDKit 3D\n\n 32 30 0 0 0 0 0 0 0 0999 V2000\n -2.0513 -0.2980 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6436 -0.0023 -1.1780 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0387 1.3407 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0195 -1.0053 0.2698 O ... |
CHEMBL2104640::en0_A9:S | CHEMBL2104640 | 0 | 4 | 15,339 | [
"\n RDKit 3D\n\n 32 30 0 0 0 0 0 0 0 0999 V2000\n -1.9076 -0.8248 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6062 -0.6319 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7545 0.5862 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8775 -0.7596 -0.1416 O ... |
CHEMBL2104632::en0_A9:R;A12:R | CHEMBL2104632 | 0 | 2 | 15,343 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 5.7015 0.7801 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4252 0.6922 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5771 0.1923 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9644 -0.5543 -1.6136 O ... |
CHEMBL2104617::en3_A5:S;A13:S | CHEMBL2104617 | 3 | 1 | 15,345 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n 2.6515 -4.7731 -0.4016 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1245 -3.3566 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6716 -2.6154 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2686 -1.3597 0.9377 C ... |
CHEMBL2104634::en1_A11:R | CHEMBL2104634 | 1 | 3 | 15,346 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 1.5709 2.3569 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5948 1.0995 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9969 1.5529 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9772 0.5389 0.4393 C ... |
CHEMBL2104423::en4_A2:R;A6:S;A8:R;A9:S;A11:R;A13:S;A17:S;A20:S;A22:R;A25:R;A27:S;A30:S;A32:S;A35:R;A39:R;A44:S;A47:R;A49:R;A52:S | CHEMBL2104423 | 4 | 8 | 15,349 | [
"\n RDKit 3D\n\n126130 0 0 0 0 0 0 0 0999 V2000\n -7.6682 3.3007 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8375 2.3617 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6817 1.0558 1.7114 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.7387 0.3189 2.4021 C ... |
CHEMBL2104423::en3_A2:S;A6:S;A8:S;A9:S;A11:S;A13:R;A17:S;A20:S;A22:R;A25:R;A27:R;A30:S;A32:S;A35:R;A39:S;A44:S;A47:R;A49:R;A52:R | CHEMBL2104423 | 3 | 7 | 15,357 | [
"\n RDKit 3D\n\n126130 0 0 0 0 0 0 0 0999 V2000\n 6.6243 1.2498 -3.8555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0943 0.6017 -2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7476 1.8769 -1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.7406 3.0458 -1.2906 C ... |
CHEMBL2104632::en2_A9:R;A12:S | CHEMBL2104632 | 2 | 1 | 15,364 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 5.8126 -0.6074 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5085 -1.0246 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8564 0.1846 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4366 1.1819 0.6140 O ... |
CHEMBL2104568::en0_A3:R;A6:R;A7:S;A21:R;A23:R;A26:S | CHEMBL2104568 | 0 | 2 | 15,365 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -7.5053 -0.7990 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1777 -0.1495 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9823 0.8247 1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0591 -0.1528 -0.0738 C ... |
CHEMBL2104655::en3_A10:S;A27:R | CHEMBL2104655 | 3 | 1 | 15,367 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.0383 0.5319 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3119 -0.0006 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9577 -0.3386 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2539 -0.7038 -0.9717 C ... |
CHEMBL1615469::en3_A13:S;A16:R | CHEMBL1615469 | 3 | 9 | 15,368 | [
"\n RDKit 3D\n\n 95 97 0 0 0 0 0 0 0 0999 V2000\n -10.1022 -2.1337 -1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1262 -2.9443 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1319 -3.0884 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7103 -3.1716 -1.5859 C ... |
CHEMBL2104598::en4_A4:R;A10:R;A11:S;A21:R;A23:R;A26:S | CHEMBL2104598 | 4 | 1 | 15,377 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.8330 -2.6733 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3959 -1.8377 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1031 -1.2210 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0237 -1.2316 0.8957 O ... |
CHEMBL2104598::en3_A4:S;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL2104598 | 3 | 1 | 15,378 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 5.1590 0.8004 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9931 0.7479 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4629 2.0042 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7119 -0.2583 0.3095 O ... |
CHEMBL2104598::en1_A4:S;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL2104598 | 1 | 1 | 15,379 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 5.2113 0.8056 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4763 -0.3111 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8778 -1.1551 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3747 0.3655 0.7609 O ... |
CHEMBL2104598::en0_A4:R;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL2104598 | 0 | 1 | 15,380 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.8714 -0.0012 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2041 -0.6758 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1510 -1.1246 1.8610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2304 -0.0794 1.1532 O ... |
CHEMBL2104655::en2_A10:R;A27:R | CHEMBL2104655 | 2 | 1 | 15,381 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.4375 2.6980 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5541 1.3414 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1815 1.9159 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3082 0.7450 0.0898 C ... |
CHEMBL2104598::en2_A4:R;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL2104598 | 2 | 1 | 15,382 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.8709 -3.3764 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3375 -2.3115 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2239 -1.8326 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0204 -1.3529 0.8772 O ... |
CHEMBL2104408::en1_A1:R;A3:R;A5:S;A8:S;A9:R;A12:R;A14:R;A18:S;A25:R;A28:R;A29:S;A32:R;A34:S;A38:R;A39:S;A42:R | CHEMBL2104408 | 1 | 3 | 15,383 | [
"\n RDKit 3D\n\n108115 0 0 0 0 0 0 0 0999 V2000\n 1.4365 2.0821 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2728 1.7578 -0.5129 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7265 1.4139 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0318 -0.0886 -0.2883 C ... |
CHEMBL2104659::en2_A3:S;A12:S | CHEMBL2104659 | 2 | 1 | 15,386 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -1.8165 -2.3036 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0614 -1.2217 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4124 -1.1582 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9931 -1.0074 -0.0623 C ... |
CHEMBL2104655::en0_A10:R;A27:S | CHEMBL2104655 | 0 | 1 | 15,387 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.3218 2.4093 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9501 2.4361 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8994 2.4451 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4652 1.0107 -0.9305 C ... |
CHEMBL2104655::en1_A10:S;A27:S | CHEMBL2104655 | 1 | 1 | 15,388 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.8711 1.3281 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2131 0.2631 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8200 0.9944 -2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0475 0.8806 -1.2857 C ... |
CHEMBL2104623::en1_A9:R;A10:R;A22:S;A23:S;A29:R | CHEMBL2104623 | 1 | 1 | 15,389 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n -1.7153 -5.2228 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0159 -4.2017 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6227 -2.8313 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8295 -2.7899 1.0283 C ... |
CHEMBL2104656::en0_A14:R | CHEMBL2104656 | 0 | 5 | 15,390 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -0.1473 2.4217 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2700 0.9227 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4280 0.0194 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3269 -1.2365 -0.8400 C ... |
CHEMBL2104659::en3_A3:R;A12:S | CHEMBL2104659 | 3 | 1 | 15,395 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -1.8334 2.7210 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3689 1.2635 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0375 1.4520 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8764 0.6798 -0.4730 C ... |
CHEMBL2104623::en0_A9:S;A10:R;A22:S;A23:S;A29:R | CHEMBL2104623 | 0 | 1 | 15,396 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n 0.9481 -4.4091 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9298 -3.2938 -0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2033 -2.1904 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5218 -2.5313 0.8729 C ... |
CHEMBL2104645::en0_A16:R;A17:S | CHEMBL2104645 | 0 | 3 | 15,397 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.1235 4.0259 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9065 3.0878 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1840 2.2355 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2900 1.2329 0.9772 C ... |
CHEMBL2104623::en3_A9:R;A10:S;A22:S;A23:S;A29:R | CHEMBL2104623 | 3 | 1 | 15,400 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n -3.4939 5.0856 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3653 3.9917 0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6378 2.9064 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8058 2.2696 0.5807 C ... |
CHEMBL2104645::en3_A16:S;A17:R | CHEMBL2104645 | 3 | 2 | 15,401 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.6073 -2.2212 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0827 -1.1606 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5938 -0.7862 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1576 -0.7631 -1.1025 C ... |
CHEMBL2104586::en1_A6:R;A8:S;A16:R;A18:R;A22:S;A24:S;A27:R | CHEMBL2104586 | 1 | 3 | 15,403 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.2221 0.6900 -2.8607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8736 -0.7583 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8178 -0.1530 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8631 -1.5303 -1.6098 C ... |
CHEMBL2104645::en1_A16:S;A17:S | CHEMBL2104645 | 1 | 3 | 15,406 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.2200 4.0197 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9233 2.9260 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1364 2.3686 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0604 1.4133 0.5517 C ... |
CHEMBL2104423::en0_A2:R;A6:R;A8:S;A9:R;A11:S;A13:S;A17:S;A20:R;A22:S;A25:R;A27:S;A30:R;A32:S;A35:S;A39:R;A44:R;A47:S;A49:R;A52:R | CHEMBL2104423 | 0 | 8 | 15,409 | [
"\n RDKit 3D\n\n126130 0 0 0 0 0 0 0 0999 V2000\n -8.3523 -5.0071 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2665 -3.8392 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2868 -3.5901 -0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.6754 -4.4575 -1.8234 C ... |
CHEMBL2104586::en3_A6:R;A8:R;A16:R;A18:R;A22:S;A24:S;A27:R | CHEMBL2104586 | 3 | 2 | 15,417 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.6147 0.5779 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7498 -0.7980 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2247 -0.6289 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7688 -0.6402 -0.8954 C ... |
CHEMBL2104645::en2_A16:R;A17:R | CHEMBL2104645 | 2 | 2 | 15,419 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.8713 3.0942 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0872 1.5865 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6788 2.0815 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7291 0.9697 -0.0986 C ... |
CHEMBL2104659::en0_A3:S;A12:R | CHEMBL2104659 | 0 | 1 | 15,421 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -1.6035 -2.5550 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1843 -1.4068 1.3522 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2655 -0.8989 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8735 -1.1429 -0.0231 C ... |
CHEMBL2104623::en4_A9:S;A10:R;A22:R;A23:S;A29:R | CHEMBL2104623 | 4 | 1 | 15,422 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n 0.9650 -4.6719 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8266 -3.5593 -1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0896 -2.5237 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6482 -2.9664 0.4280 C ... |
CHEMBL2104659::en1_A3:R;A12:R | CHEMBL2104659 | 1 | 1 | 15,423 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -2.0017 -2.5312 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3781 -1.4248 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0257 -1.2789 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7023 0.0219 0.6982 C ... |
CHEMBL2104423::en2_A2:R;A6:R;A8:S;A9:R;A11:S;A13:R;A17:R;A20:S;A22:S;A25:S;A27:S;A30:R;A32:R;A35:S;A39:R;A44:R;A47:S;A49:S;A52:S | CHEMBL2104423 | 2 | 7 | 15,424 | [
"\n RDKit 3D\n\n126130 0 0 0 0 0 0 0 0999 V2000\n -10.4157 1.1535 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0412 0.8734 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5165 1.0381 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.7678 2.3104 0.1564 C ... |
CHEMBL2104656::en1_A14:S | CHEMBL2104656 | 1 | 5 | 15,431 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -1.9563 1.7277 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9496 0.1900 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4489 0.4910 0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0319 0.8109 0.7549 C ... |
CHEMBL2104416::en3_A1:S;A3:R;A5:R;A8:R;A9:S;A12:R;A14:R;A17:S;A26:S;A29:R;A30:R;A33:S;A35:S;A38:S;A41:R;A44:S | CHEMBL2104416 | 3 | 2 | 15,436 | [
"\n RDKit 3D\n\n114121 0 0 0 0 0 0 0 0999 V2000\n -2.1081 -1.0164 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1195 0.0682 -1.8968 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5891 0.5786 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8071 0.4907 -0.0677 C ... |
CHEMBL2104709::en0_A6:R | CHEMBL2104709 | 0 | 1 | 15,438 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n -1.3511 0.4168 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0186 0.3019 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2485 1.9936 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2471 -0.2610 -0.0509 C ... |
CHEMBL2104586::en0_A6:S;A8:S;A16:R;A18:R;A22:S;A24:S;A27:R | CHEMBL2104586 | 0 | 3 | 15,439 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.2880 -0.5220 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4418 -0.4823 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7711 -0.9370 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3501 -0.8471 0.5525 C ... |
CHEMBL2104586::en2_A6:S;A8:R;A16:R;A18:R;A22:S;A24:S;A27:R | CHEMBL2104586 | 2 | 3 | 15,442 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.1170 0.9535 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0833 1.3611 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5985 2.7435 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5321 0.4921 0.2677 C ... |
CHEMBL2104709::en1_A6:S | CHEMBL2104709 | 1 | 3 | 15,445 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n -2.5203 -0.3194 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3540 -0.5770 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5459 0.3472 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2137 -1.8657 0.0975 C ... |
CHEMBL2104660::en0_A5:R | CHEMBL2104660 | 0 | 6 | 15,448 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -2.5402 4.4316 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0144 2.8637 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9503 2.5447 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1043 2.1960 0.4326 S ... |
CHEMBL2104631::en0_A3:R;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2104631 | 0 | 1 | 15,454 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.7432 1.3750 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4738 1.0915 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0490 2.2352 -1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8357 -0.0361 -0.9764 C ... |
CHEMBL2104660::en1_A5:S | CHEMBL2104660 | 1 | 7 | 15,455 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -5.1155 3.6086 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2464 2.2335 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4683 1.7973 1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7254 2.0726 -0.3229 S ... |
CHEMBL2104631::en4_A3:R;A6:R;A7:R;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2104631 | 4 | 1 | 15,462 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.6358 0.4409 2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4324 0.5223 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6346 1.5022 2.2155 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4288 -0.0037 0.4410 C ... |
CHEMBL2104623::en2_A9:S;A10:S;A22:S;A23:S;A29:R | CHEMBL2104623 | 2 | 1 | 15,463 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n -0.9712 4.9194 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4827 3.3760 1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2407 2.6600 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4546 2.8308 0.4017 C ... |
CHEMBL2104662::en1_A10:S;A11:R;A14:R;A24:R;A27:S | CHEMBL2104662 | 1 | 4 | 15,464 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -10.5245 -2.3266 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0598 -2.1749 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7388 -0.7396 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4520 -0.0532 -0.4299 O ... |
CHEMBL2104631::en1_A3:S;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2104631 | 1 | 1 | 15,468 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.6236 0.8660 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4989 -0.7121 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3856 -1.3405 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2962 -0.8553 1.0740 C ... |
CHEMBL2104631::en3_A3:S;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2104631 | 3 | 1 | 15,469 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.7137 -0.4164 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4844 -0.4104 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5186 -0.5825 -1.4811 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1345 0.4873 0.1560 C ... |
CHEMBL2104698::en0_A6:S;A14:R;A17:R | CHEMBL2104698 | 0 | 1 | 15,470 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 4.6036 -0.3930 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9318 0.0407 -1.2587 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6460 0.1264 -2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6898 -0.2920 -1.3485 C ... |
CHEMBL2104631::en2_A3:R;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL2104631 | 2 | 1 | 15,471 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.9076 -0.0476 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1098 -0.9626 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0821 -1.9516 0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4961 0.0823 -0.0151 C ... |
CHEMBL2104698::en1_A6:R;A14:R;A17:R | CHEMBL2104698 | 1 | 2 | 15,472 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 3.2346 2.3751 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8745 0.9857 1.7081 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4482 1.1385 3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2565 -0.0442 0.9445 C ... |
CHEMBL2104662::en4_A10:R;A11:R;A14:S;A24:R;A27:S | CHEMBL2104662 | 4 | 3 | 15,474 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.1167 3.0201 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4668 1.8424 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4354 1.5330 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1196 1.9336 1.3960 O ... |
CHEMBL2104662::en0_A10:R;A11:R;A14:R;A24:R;A27:S | CHEMBL2104662 | 0 | 3 | 15,477 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 7.8628 -3.8541 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3959 -2.7463 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0791 -1.9126 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4615 -2.3553 1.5598 O ... |
CHEMBL2104698::en2_A6:S;A14:S;A17:S | CHEMBL2104698 | 2 | 2 | 15,480 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 5.2880 0.0016 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2317 0.2729 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5879 0.6198 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1858 -0.3930 -0.1480 C ... |
CHEMBL2104662::en2_A10:R;A11:S;A14:R;A24:R;A27:S | CHEMBL2104662 | 2 | 3 | 15,482 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.4936 4.0252 -2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1332 2.4893 -1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9667 2.5097 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2717 3.3552 -0.9181 O ... |
CHEMBL2104731::en0_A3:R;A24:S | CHEMBL2104731 | 0 | 3 | 15,485 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -0.6716 0.9680 -2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3417 1.3325 -1.2872 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9943 1.2275 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2726 -0.2858 -0.3665 C ... |
CHEMBL2104662::en3_A10:S;A11:S;A14:R;A24:R;A27:S | CHEMBL2104662 | 3 | 3 | 15,488 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -8.9613 3.5909 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0485 2.6252 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4886 1.7293 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4752 1.4356 -2.5349 O ... |
CHEMBL2104731::en2_A3:R;A24:R | CHEMBL2104731 | 2 | 3 | 15,491 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -0.6869 -3.3547 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3936 -2.1189 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7032 -1.5538 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2495 -0.1616 0.5606 C ... |
CHEMBL2104687::en0_A5:S;A13:S;A31:R | CHEMBL2104687 | 0 | 13 | 15,494 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -7.7618 -2.6265 2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1933 -2.5022 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7001 -2.1156 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3064 -2.0444 1.3955 C ... |
CHEMBL2104687::en2_A5:S;A13:R;A31:R | CHEMBL2104687 | 2 | 8 | 15,507 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 3.4759 -5.7452 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3294 -5.1817 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4274 -3.5780 1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2618 -2.8536 0.7549 C ... |
CHEMBL2104687::en1_A5:R;A13:S;A31:R | CHEMBL2104687 | 1 | 9 | 15,515 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -3.0357 -4.5367 -4.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9054 -4.1752 -3.7962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5404 -3.1825 -2.7963 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6678 -2.5381 -1.9773 C ... |
CHEMBL2104661::en0_A6:R;A16:R;A17:S;A19:S;A27:R;A29:R;A30:R;A33:S | CHEMBL2104661 | 0 | 1 | 15,524 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 2.6987 -3.6088 2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9681 -2.7398 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0310 -1.1936 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2540 -0.2066 1.7987 C ... |
CHEMBL2104733::en3_A4:S;A5:S;A25:R | CHEMBL2104733 | 3 | 2 | 15,525 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 4.5957 -1.1056 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5296 -0.5094 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4321 -0.5697 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0748 -0.8728 0.1277 S ... |
CHEMBL2104687::en3_A5:R;A13:R;A31:R | CHEMBL2104687 | 3 | 9 | 15,527 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 6.7185 -3.1943 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2927 -3.3217 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9536 -2.4858 -0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7691 -1.2251 -0.4464 C ... |
CHEMBL2104687::en4_A5:S;A13:S;A31:S | CHEMBL2104687 | 4 | 7 | 15,536 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -4.9825 -5.3610 2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3267 -4.1032 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8252 -3.2530 0.9724 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5079 -2.7980 1.0022 C ... |
CHEMBL2104733::en0_A4:R;A5:R;A25:R | CHEMBL2104733 | 0 | 2 | 15,543 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.2796 2.2825 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3659 0.8228 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5854 0.6709 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9954 1.3119 0.8983 S ... |
CHEMBL2104733::en1_A4:S;A5:R;A25:R | CHEMBL2104733 | 1 | 2 | 15,545 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -5.1709 -0.5657 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6519 -0.1697 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7987 0.2525 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3327 -1.1685 0.9162 S ... |
CHEMBL2104733::en2_A4:R;A5:S;A25:R | CHEMBL2104733 | 2 | 2 | 15,547 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -5.8004 -1.2437 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5958 -0.7172 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0745 0.2766 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2292 -1.7920 0.1229 S ... |
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